3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 530109
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3[nH]c(nc3cc2)C)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C25H26FN5O3/c1-15-27-20-8-5-17(13-21(20)28-15)22(32)30-11-9-18(10-12-30)25(2)23(33)31(24(34)29-25)14-16-3-6-19(26)7-4-16/h3-8,13,18H,9-12,14H2,1-2H3,(H,27,28)(H,29,34)
• InChIKey: VRVDENCZNCWAMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(2-methyl-1H-1,3-benzodiazole-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-methyl-5-[1-(2-methyl-3H-1,3-benzodiazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-methyl-5-{1-[(2-methyl-1H-benzimidazol-6-yl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.7112665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.686875
• LogD (pH = 7.4): 2.2463427
• Log P: 2.2631514
• 摩尔折射率: 123.7924 cm^3
• 极化性: 47.889294 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -6.87
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4